----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:59:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582250070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.582250070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.582250070000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 *4 Se 0.25296585191298 0.25296585191298 0.25296585191298 78.960 5 Se 0.74703414808702 0.74703414808702 0.25296585191298 78.960 6 Se 0.74703414808702 0.25296585191298 0.74703414808702 78.960 7 Se 0.25296585191298 0.74703414808702 0.74703414808702 78.960 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.582250070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.582250070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.582250070000000 Atomic positions (fractional): *1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 > 2 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 > 3 *4 Se 0.25296585191298 0.25296585191298 0.25296585191298 78.960 > 4 5 Se 0.74703414808702 0.74703414808702 0.25296585191298 78.960 > 5 6 Se 0.74703414808702 0.25296585191298 0.74703414808702 78.960 > 6 7 Se 0.25296585191298 0.74703414808702 0.74703414808702 78.960 > 7 *8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.164500139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.164500139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.164500139999999 Atomic positions (fractional): *1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 2 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 2 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 2 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 2 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 2 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 2 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 2 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 2 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 3 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 3 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 3 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 3 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 3 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 3 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 3 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 3 *25 Se 0.12648292595649 0.12648292595649 0.12648292595649 78.960 > 4 26 Se 0.62648292595649 0.12648292595649 0.12648292595649 78.960 > 4 27 Se 0.12648292595649 0.62648292595649 0.12648292595649 78.960 > 4 28 Se 0.62648292595649 0.62648292595649 0.12648292595649 78.960 > 4 29 Se 0.12648292595649 0.12648292595649 0.62648292595649 78.960 > 4 30 Se 0.62648292595649 0.12648292595649 0.62648292595649 78.960 > 4 31 Se 0.12648292595649 0.62648292595649 0.62648292595649 78.960 > 4 32 Se 0.62648292595649 0.62648292595649 0.62648292595649 78.960 > 4 33 Se 0.37351707404351 0.37351707404351 0.12648292595649 78.960 > 5 34 Se 0.87351707404351 0.37351707404351 0.12648292595649 78.960 > 5 35 Se 0.37351707404351 0.87351707404351 0.12648292595649 78.960 > 5 36 Se 0.87351707404351 0.87351707404351 0.12648292595649 78.960 > 5 37 Se 0.37351707404351 0.37351707404351 0.62648292595649 78.960 > 5 38 Se 0.87351707404351 0.37351707404351 0.62648292595649 78.960 > 5 39 Se 0.37351707404351 0.87351707404351 0.62648292595649 78.960 > 5 40 Se 0.87351707404351 0.87351707404351 0.62648292595649 78.960 > 5 41 Se 0.37351707404351 0.12648292595649 0.37351707404351 78.960 > 6 42 Se 0.87351707404351 0.12648292595649 0.37351707404351 78.960 > 6 43 Se 0.37351707404351 0.62648292595649 0.37351707404351 78.960 > 6 44 Se 0.87351707404351 0.62648292595649 0.37351707404351 78.960 > 6 45 Se 0.37351707404351 0.12648292595649 0.87351707404351 78.960 > 6 46 Se 0.87351707404351 0.12648292595649 0.87351707404351 78.960 > 6 47 Se 0.37351707404351 0.62648292595649 0.87351707404351 78.960 > 6 48 Se 0.87351707404351 0.62648292595649 0.87351707404351 78.960 > 6 49 Se 0.12648292595649 0.37351707404351 0.37351707404351 78.960 > 7 50 Se 0.62648292595649 0.37351707404351 0.37351707404351 78.960 > 7 51 Se 0.12648292595649 0.87351707404351 0.37351707404351 78.960 > 7 52 Se 0.62648292595649 0.87351707404351 0.37351707404351 78.960 > 7 53 Se 0.12648292595649 0.37351707404351 0.87351707404351 78.960 > 7 54 Se 0.62648292595649 0.37351707404351 0.87351707404351 78.960 > 7 55 Se 0.12648292595649 0.87351707404351 0.87351707404351 78.960 > 7 56 Se 0.62648292595649 0.87351707404351 0.87351707404351 78.960 > 7 *57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 8 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 8 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 8 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 8 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 8 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 8 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 8 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 -------------------------- Born effective charges -------------------------- 1 Cu 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 2 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 3 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 4 Se -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 5 Se -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 6 Se -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 7 Se -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 8 Ta 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True ----- Solver_atoms: 1 -- 64 / 64 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 80 / 80 - Time: 0.044 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.047 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 192/192 Permutation basis: 2544/2544 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 135 Number of blocks in projector: 135 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 71 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 64 Use standard eigh solver. Tree of FC basis block matrices: - (135, 130), data: False |-- (64, 63), data: True |-- (71, 67), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:59:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:36]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582250070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.582250070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.582250070000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Se 0.25296585191298 0.25296585191298 0.25296585191298 78.960 5 Se 0.74703414808702 0.74703414808702 0.25296585191298 78.960 6 Se 0.74703414808702 0.25296585191298 0.74703414808702 78.960 7 Se 0.25296585191298 0.74703414808702 0.74703414808702 78.960 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.164500139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.164500139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.164500139999999 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Se 0.12648292595649 0.12648292595649 0.12648292595649 78.960 > 25 26 Se 0.62648292595649 0.12648292595649 0.12648292595649 78.960 > 25 27 Se 0.12648292595649 0.62648292595649 0.12648292595649 78.960 > 25 28 Se 0.62648292595649 0.62648292595649 0.12648292595649 78.960 > 25 29 Se 0.12648292595649 0.12648292595649 0.62648292595649 78.960 > 25 30 Se 0.62648292595649 0.12648292595649 0.62648292595649 78.960 > 25 31 Se 0.12648292595649 0.62648292595649 0.62648292595649 78.960 > 25 32 Se 0.62648292595649 0.62648292595649 0.62648292595649 78.960 > 25 33 Se 0.37351707404351 0.37351707404351 0.12648292595649 78.960 > 33 34 Se 0.87351707404351 0.37351707404351 0.12648292595649 78.960 > 33 35 Se 0.37351707404351 0.87351707404351 0.12648292595649 78.960 > 33 36 Se 0.87351707404351 0.87351707404351 0.12648292595649 78.960 > 33 37 Se 0.37351707404351 0.37351707404351 0.62648292595649 78.960 > 33 38 Se 0.87351707404351 0.37351707404351 0.62648292595649 78.960 > 33 39 Se 0.37351707404351 0.87351707404351 0.62648292595649 78.960 > 33 40 Se 0.87351707404351 0.87351707404351 0.62648292595649 78.960 > 33 41 Se 0.37351707404351 0.12648292595649 0.37351707404351 78.960 > 41 42 Se 0.87351707404351 0.12648292595649 0.37351707404351 78.960 > 41 43 Se 0.37351707404351 0.62648292595649 0.37351707404351 78.960 > 41 44 Se 0.87351707404351 0.62648292595649 0.37351707404351 78.960 > 41 45 Se 0.37351707404351 0.12648292595649 0.87351707404351 78.960 > 41 46 Se 0.87351707404351 0.12648292595649 0.87351707404351 78.960 > 41 47 Se 0.37351707404351 0.62648292595649 0.87351707404351 78.960 > 41 48 Se 0.87351707404351 0.62648292595649 0.87351707404351 78.960 > 41 49 Se 0.12648292595649 0.37351707404351 0.37351707404351 78.960 > 49 50 Se 0.62648292595649 0.37351707404351 0.37351707404351 78.960 > 49 51 Se 0.12648292595649 0.87351707404351 0.37351707404351 78.960 > 49 52 Se 0.62648292595649 0.87351707404351 0.37351707404351 78.960 > 49 53 Se 0.12648292595649 0.37351707404351 0.87351707404351 78.960 > 49 54 Se 0.62648292595649 0.37351707404351 0.87351707404351 78.960 > 49 55 Se 0.12648292595649 0.87351707404351 0.87351707404351 78.960 > 49 56 Se 0.62648292595649 0.87351707404351 0.87351707404351 78.960 > 49 57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 57 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 57 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 57 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 57 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 57 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 57 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 57 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 -------------------------- Born effective charges -------------------------- 1 Cu 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 2 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 3 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 4 Se -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 5 Se -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 6 Se -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 7 Se -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 8 Ta 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000021 (yxz) 0.00000021 (yxz) 0.00000021 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:59:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-43m (215) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.582250070000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.582250070000000 0.000000000000000 c 0.000000000000000 0.000000000000000 5.582250070000000 Atomic positions (fractional): 1 Cu 0.50000000000000 0.00000000000000 0.00000000000000 63.546 2 Cu 0.00000000000000 0.00000000000000 0.50000000000000 63.546 3 Cu 0.00000000000000 0.50000000000000 0.00000000000000 63.546 4 Se 0.25296585191298 0.25296585191298 0.25296585191298 78.960 5 Se 0.74703414808702 0.74703414808702 0.25296585191298 78.960 6 Se 0.74703414808702 0.25296585191298 0.74703414808702 78.960 7 Se 0.25296585191298 0.74703414808702 0.74703414808702 78.960 8 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.164500139999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.164500139999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.164500139999999 Atomic positions (fractional): 1 Cu 0.25000000000000 0.00000000000000 0.00000000000000 63.546 > 1 2 Cu 0.75000000000000 0.00000000000000 0.00000000000000 63.546 > 1 3 Cu 0.25000000000000 0.50000000000000 0.00000000000000 63.546 > 1 4 Cu 0.75000000000000 0.50000000000000 0.00000000000000 63.546 > 1 5 Cu 0.25000000000000 0.00000000000000 0.50000000000000 63.546 > 1 6 Cu 0.75000000000000 0.00000000000000 0.50000000000000 63.546 > 1 7 Cu 0.25000000000000 0.50000000000000 0.50000000000000 63.546 > 1 8 Cu 0.75000000000000 0.50000000000000 0.50000000000000 63.546 > 1 9 Cu 0.00000000000000 0.00000000000000 0.25000000000000 63.546 > 9 10 Cu 0.50000000000000 0.00000000000000 0.25000000000000 63.546 > 9 11 Cu 0.00000000000000 0.50000000000000 0.25000000000000 63.546 > 9 12 Cu 0.50000000000000 0.50000000000000 0.25000000000000 63.546 > 9 13 Cu 0.00000000000000 0.00000000000000 0.75000000000000 63.546 > 9 14 Cu 0.50000000000000 0.00000000000000 0.75000000000000 63.546 > 9 15 Cu 0.00000000000000 0.50000000000000 0.75000000000000 63.546 > 9 16 Cu 0.50000000000000 0.50000000000000 0.75000000000000 63.546 > 9 17 Cu 0.00000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.50000000000000 0.25000000000000 0.00000000000000 63.546 > 17 19 Cu 0.00000000000000 0.75000000000000 0.00000000000000 63.546 > 17 20 Cu 0.50000000000000 0.75000000000000 0.00000000000000 63.546 > 17 21 Cu 0.00000000000000 0.25000000000000 0.50000000000000 63.546 > 17 22 Cu 0.50000000000000 0.25000000000000 0.50000000000000 63.546 > 17 23 Cu 0.00000000000000 0.75000000000000 0.50000000000000 63.546 > 17 24 Cu 0.50000000000000 0.75000000000000 0.50000000000000 63.546 > 17 25 Se 0.12648292595649 0.12648292595649 0.12648292595649 78.960 > 25 26 Se 0.62648292595649 0.12648292595649 0.12648292595649 78.960 > 25 27 Se 0.12648292595649 0.62648292595649 0.12648292595649 78.960 > 25 28 Se 0.62648292595649 0.62648292595649 0.12648292595649 78.960 > 25 29 Se 0.12648292595649 0.12648292595649 0.62648292595649 78.960 > 25 30 Se 0.62648292595649 0.12648292595649 0.62648292595649 78.960 > 25 31 Se 0.12648292595649 0.62648292595649 0.62648292595649 78.960 > 25 32 Se 0.62648292595649 0.62648292595649 0.62648292595649 78.960 > 25 33 Se 0.37351707404351 0.37351707404351 0.12648292595649 78.960 > 33 34 Se 0.87351707404351 0.37351707404351 0.12648292595649 78.960 > 33 35 Se 0.37351707404351 0.87351707404351 0.12648292595649 78.960 > 33 36 Se 0.87351707404351 0.87351707404351 0.12648292595649 78.960 > 33 37 Se 0.37351707404351 0.37351707404351 0.62648292595649 78.960 > 33 38 Se 0.87351707404351 0.37351707404351 0.62648292595649 78.960 > 33 39 Se 0.37351707404351 0.87351707404351 0.62648292595649 78.960 > 33 40 Se 0.87351707404351 0.87351707404351 0.62648292595649 78.960 > 33 41 Se 0.37351707404351 0.12648292595649 0.37351707404351 78.960 > 41 42 Se 0.87351707404351 0.12648292595649 0.37351707404351 78.960 > 41 43 Se 0.37351707404351 0.62648292595649 0.37351707404351 78.960 > 41 44 Se 0.87351707404351 0.62648292595649 0.37351707404351 78.960 > 41 45 Se 0.37351707404351 0.12648292595649 0.87351707404351 78.960 > 41 46 Se 0.87351707404351 0.12648292595649 0.87351707404351 78.960 > 41 47 Se 0.37351707404351 0.62648292595649 0.87351707404351 78.960 > 41 48 Se 0.87351707404351 0.62648292595649 0.87351707404351 78.960 > 41 49 Se 0.12648292595649 0.37351707404351 0.37351707404351 78.960 > 49 50 Se 0.62648292595649 0.37351707404351 0.37351707404351 78.960 > 49 51 Se 0.12648292595649 0.87351707404351 0.37351707404351 78.960 > 49 52 Se 0.62648292595649 0.87351707404351 0.37351707404351 78.960 > 49 53 Se 0.12648292595649 0.37351707404351 0.87351707404351 78.960 > 49 54 Se 0.62648292595649 0.37351707404351 0.87351707404351 78.960 > 49 55 Se 0.12648292595649 0.87351707404351 0.87351707404351 78.960 > 49 56 Se 0.62648292595649 0.87351707404351 0.87351707404351 78.960 > 49 57 Ta 0.00000000000000 0.00000000000000 0.00000000000000 180.948 > 57 58 Ta 0.50000000000000 0.00000000000000 0.00000000000000 180.948 > 57 59 Ta 0.00000000000000 0.50000000000000 0.00000000000000 180.948 > 57 60 Ta 0.50000000000000 0.50000000000000 0.00000000000000 180.948 > 57 61 Ta 0.00000000000000 0.00000000000000 0.50000000000000 180.948 > 57 62 Ta 0.50000000000000 0.00000000000000 0.50000000000000 180.948 > 57 63 Ta 0.00000000000000 0.50000000000000 0.50000000000000 180.948 > 57 64 Ta 0.50000000000000 0.50000000000000 0.50000000000000 180.948 > 57 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 0.0000000 0.0000000 0.0000000 7.6165992 -------------------------- Born effective charges -------------------------- 1 Cu 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 2 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 3 Cu 0.3302502 0.0000000 0.0000000 0.0000000 0.1907561 0.0000000 0.0000000 0.0000000 0.3302502 4 Se -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 -0.4464780 -0.4464780 -0.4464780 -0.5744768 5 Se -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 6 Se -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 0.4464780 -0.4464780 0.4464780 -0.5744768 7 Se -0.5744768 0.4464780 0.4464780 0.4464780 -0.5744768 -0.4464780 0.4464780 -0.4464780 -0.5744768 8 Ta 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 0.0000000 0.0000000 0.0000000 1.4466506 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000021 (yxz) 0.00000021 (yxz) 0.00000021 (yzx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.74, Number of G-points: 305, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/35) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.202 ( 0.000 -0.000 0.000) 0.000 2.202 ( -0.000 0.000 0.000) 0.000 2.202 ( 0.000 -0.000 0.000) 0.000 3.645 ( -0.000 -0.000 0.000) 0.000 3.645 ( 0.000 0.000 0.000) 0.000 3.645 ( 0.000 -0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 4.441 ( 0.000 0.000 0.000) 0.000 5.172 ( 0.000 -0.000 0.000) 0.000 5.172 ( 0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.495 ( -0.000 0.000 0.000) 0.000 5.495 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 -0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 -0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 8.396 ( -0.000 -0.000 0.000) 0.000 8.396 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/35) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 16.186 0.000 0.000) 16.186 0.330 ( 16.186 0.000 0.000) 16.186 0.706 ( 34.526 0.000 0.000) 34.526 2.183 ( -1.860 0.000 0.000) 1.860 2.183 ( -1.860 0.000 0.000) 1.860 2.227 ( 2.416 0.000 0.000) 2.416 3.659 ( 1.407 0.000 0.000) 1.407 3.659 ( 1.407 0.000 0.000) 1.407 3.668 ( 1.919 0.000 0.000) 1.919 4.397 ( -4.877 0.000 0.000) 4.877 4.430 ( -1.069 0.000 0.000) 1.069 4.430 ( -1.069 0.000 0.000) 1.069 5.150 ( -2.015 0.000 0.000) 2.015 5.205 ( 3.150 0.000 0.000) 3.150 5.500 ( 0.503 0.000 0.000) 0.503 5.500 ( 0.503 0.000 0.000) 0.503 5.511 ( 1.542 0.000 0.000) 1.542 5.985 ( -0.484 0.000 0.000) 0.484 5.985 ( -0.484 0.000 0.000) 0.484 5.991 ( -0.962 0.000 0.000) 0.962 7.287 ( 1.278 0.000 0.000) 1.278 8.392 ( -0.435 0.000 0.000) 0.435 8.392 ( -0.435 0.000 0.000) 0.435 8.473 ( -1.350 0.000 0.000) 1.350 ======================= Grid point 2 (3/35) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 14.307 0.000 0.000) 14.307 0.636 ( 14.307 0.000 0.000) 14.307 1.355 ( 30.104 0.000 0.000) 30.104 2.130 ( -3.435 0.000 0.000) 3.435 2.130 ( -3.435 0.000 0.000) 3.435 2.290 ( 3.676 0.000 0.000) 3.676 3.699 ( 2.472 0.000 0.000) 2.472 3.699 ( 2.472 0.000 0.000) 2.472 3.719 ( 2.963 0.000 0.000) 2.963 4.266 ( -7.951 0.000 0.000) 7.951 4.399 ( -1.949 0.000 0.000) 1.949 4.399 ( -1.949 0.000 0.000) 1.949 5.101 ( -2.674 0.000 0.000) 2.674 5.285 ( 4.490 0.000 0.000) 4.490 5.514 ( 0.955 0.000 0.000) 0.955 5.514 ( 0.955 0.000 0.000) 0.955 5.548 ( 1.908 0.000 0.000) 1.908 5.964 ( -1.715 0.000 0.000) 1.715 5.971 ( -0.883 0.000 0.000) 0.883 5.971 ( -0.883 0.000 0.000) 0.883 7.322 ( 2.211 0.000 0.000) 2.211 8.380 ( -0.661 0.000 0.000) 0.661 8.380 ( -0.661 0.000 0.000) 0.661 8.436 ( -2.283 0.000 0.000) 2.283 ======================= Grid point 3 (4/35) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 10.667 0.000 0.000) 10.667 0.888 ( 10.667 0.000 0.000) 10.667 1.881 ( 22.088 0.000 0.000) 22.088 2.054 ( -3.933 0.000 0.000) 3.933 2.054 ( -3.933 0.000 0.000) 3.933 2.362 ( 3.215 0.000 0.000) 3.215 3.752 ( 2.617 0.000 0.000) 2.617 3.752 ( 2.617 0.000 0.000) 2.617 3.777 ( 2.740 0.000 0.000) 2.740 4.097 ( -8.470 0.000 0.000) 8.470 4.357 ( -2.154 0.000 0.000) 2.154 4.357 ( -2.154 0.000 0.000) 2.154 5.051 ( -2.135 0.000 0.000) 2.135 5.372 ( 3.966 0.000 0.000) 3.966 5.535 ( 1.065 0.000 0.000) 1.065 5.535 ( 1.065 0.000 0.000) 1.065 5.582 ( 1.417 0.000 0.000) 1.417 5.927 ( -1.875 0.000 0.000) 1.875 5.952 ( -0.961 0.000 0.000) 0.961 5.952 ( -0.961 0.000 0.000) 0.961 7.369 ( 2.261 0.000 0.000) 2.261 8.368 ( -0.575 0.000 0.000) 0.575 8.368 ( -0.575 0.000 0.000) 0.575 8.389 ( -2.283 0.000 0.000) 2.283 ======================= Grid point 4 (5/35) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 4.230 0.000 0.000) 4.230 1.042 ( 4.230 0.000 0.000) 4.230 1.990 ( -1.958 0.000 0.000) 1.958 1.990 ( -1.958 0.000 0.000) 1.958 2.198 ( 8.681 0.000 0.000) 8.681 2.408 ( 1.267 0.000 0.000) 1.267 3.792 ( 1.204 0.000 0.000) 1.204 3.792 ( 1.204 0.000 0.000) 1.204 3.821 ( 1.481 0.000 0.000) 1.481 3.958 ( -4.471 0.000 0.000) 4.471 4.323 ( -1.021 0.000 0.000) 1.021 4.323 ( -1.021 0.000 0.000) 1.021 5.021 ( -0.809 0.000 0.000) 0.809 5.430 ( 1.658 0.000 0.000) 1.658 5.552 ( 0.494 0.000 0.000) 0.494 5.552 ( 0.494 0.000 0.000) 0.494 5.601 ( 0.513 0.000 0.000) 0.513 5.897 ( -0.896 0.000 0.000) 0.896 5.936 ( -0.443 0.000 0.000) 0.443 5.936 ( -0.443 0.000 0.000) 0.443 7.403 ( 0.996 0.000 0.000) 0.996 8.354 ( -0.994 0.000 0.000) 0.994 8.359 ( -0.226 0.000 0.000) 0.226 8.359 ( -0.226 0.000 0.000) 0.226 ======================= Grid point 10 (6/35) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( 11.855 11.855 0.000) 16.766 0.615 ( 14.934 14.934 0.000) 21.119 0.896 ( 21.027 21.027 0.000) 29.737 2.163 ( -2.062 -2.062 0.000) 2.915 2.188 ( -0.612 -0.612 0.000) 0.866 2.228 ( 1.081 1.081 0.000) 1.529 3.674 ( 1.403 1.403 0.000) 1.985 3.675 ( 1.414 1.414 0.000) 1.999 3.689 ( 2.030 2.030 0.000) 2.871 4.329 ( -5.305 -5.305 0.000) 7.503 4.420 ( -0.962 -0.962 0.000) 1.360 4.437 ( -0.610 -0.610 0.000) 0.862 5.160 ( -0.331 -0.331 0.000) 0.468 5.209 ( 1.671 1.671 0.000) 2.363 5.505 ( 0.501 0.501 0.000) 0.709 5.512 ( 0.847 0.847 0.000) 1.198 5.519 ( 1.095 1.095 0.000) 1.549 5.965 ( -1.733 -1.733 0.000) 2.451 5.980 ( -0.462 -0.462 0.000) 0.654 5.997 ( 0.399 0.399 0.000) 0.564 7.299 ( 1.258 1.258 0.000) 1.779 8.388 ( -0.412 -0.412 0.000) 0.583 8.388 ( -0.357 -0.357 0.000) 0.506 8.459 ( -1.273 -1.273 0.000) 1.800 ======================= Grid point 11 (7/35) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.731 ( 12.851 8.590 0.000) 15.457 0.854 ( 10.996 17.182 0.000) 20.399 1.407 ( 26.150 5.924 0.000) 26.813 2.106 ( -3.330 -2.384 0.000) 4.096 2.146 ( -3.122 1.436 0.000) 3.436 2.278 ( 3.261 -1.110 0.000) 3.445 3.712 ( 2.371 1.294 0.000) 2.701 3.713 ( 2.334 1.255 0.000) 2.650 3.743 ( 3.199 2.426 0.000) 4.015 4.196 ( -7.830 -5.988 0.000) 9.858 4.392 ( -1.796 -0.708 0.000) 1.930 4.408 ( -2.044 0.126 0.000) 2.048 5.127 ( -2.231 2.377 0.000) 3.260 5.277 ( 4.407 -0.476 0.000) 4.433 5.519 ( 0.921 0.461 0.000) 1.030 5.528 ( 0.927 1.285 0.000) 1.584 5.552 ( 1.836 0.477 0.000) 1.897 5.924 ( -2.244 -2.450 0.000) 3.322 5.967 ( -0.867 -0.392 0.000) 0.951 5.999 ( -0.198 1.360 0.000) 1.374 7.334 ( 2.166 1.193 0.000) 2.473 8.377 ( -0.642 -0.368 0.000) 0.740 8.379 ( -0.569 -0.189 0.000) 0.600 8.426 ( -1.991 -0.925 0.000) 2.195 ======================= Grid point 12 (8/35) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( 9.983 7.025 0.000) 12.207 1.063 ( 9.611 14.943 0.000) 17.767 1.827 ( 11.614 -3.881 0.000) 12.245 2.074 ( -1.227 1.707 0.000) 2.102 2.078 ( 1.508 1.507 0.000) 2.132 2.342 ( 2.958 -1.780 0.000) 3.452 3.761 ( 2.282 0.787 0.000) 2.413 3.763 ( 2.489 1.073 0.000) 2.711 3.807 ( 3.057 2.938 0.000) 4.240 4.033 ( -8.095 -5.755 0.000) 9.932 4.353 ( -2.007 -0.428 0.000) 2.052 4.363 ( -2.334 0.149 0.000) 2.339 5.085 ( -1.895 3.185 0.000) 3.706 5.365 ( 4.047 -0.614 0.000) 4.093 5.539 ( 0.995 0.344 0.000) 1.052 5.549 ( 1.030 1.260 0.000) 1.627 5.585 ( 1.398 0.386 0.000) 1.450 5.879 ( -2.172 -3.055 0.000) 3.749 5.948 ( -0.952 -0.358 0.000) 1.017 5.991 ( -0.532 2.254 0.000) 2.316 7.380 ( 2.199 1.083 0.000) 2.452 8.364 ( -0.680 -0.382 0.000) 0.780 8.366 ( -0.638 -0.164 0.000) 0.658 8.386 ( -1.722 -0.156 0.000) 1.729 ======================= Grid point 13 (9/35) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 3.976 6.188 0.000) 7.355 1.212 ( 4.417 15.194 0.000) 15.823 1.861 ( -1.691 -10.198 0.000) 10.337 2.015 ( -1.853 2.448 0.000) 3.070 2.253 ( 7.013 2.844 0.000) 7.568 2.386 ( 1.262 -1.834 0.000) 2.226 3.796 ( 1.038 -0.051 0.000) 1.039 3.801 ( 1.036 0.802 0.000) 1.310 3.855 ( 1.565 3.008 0.000) 3.391 3.903 ( -4.082 -4.478 0.000) 6.060 4.321 ( -0.921 -0.195 0.000) 0.941 4.325 ( -1.151 -0.029 0.000) 1.151 5.057 ( -0.734 3.525 0.000) 3.601 5.426 ( 1.727 -0.483 0.000) 1.794 5.554 ( 0.451 0.215 0.000) 0.500 5.565 ( 0.474 1.222 0.000) 1.311 5.605 ( 0.515 0.379 0.000) 0.639 5.845 ( -1.010 -3.434 0.000) 3.580 5.933 ( -0.441 -0.344 0.000) 0.559 5.982 ( -0.289 2.796 0.000) 2.811 7.413 ( 0.964 0.981 0.000) 1.375 8.347 ( -0.721 -0.467 0.000) 0.859 8.357 ( -0.225 -0.200 0.000) 0.301 8.367 ( -0.334 0.523 0.000) 0.621 ======================= Grid point 20 (10/35) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.935 ( 11.051 11.051 0.000) 15.628 1.153 ( 11.230 11.230 0.000) 15.882 1.621 ( 14.851 14.851 0.000) 21.003 2.041 ( -3.583 -3.583 0.000) 5.067 2.166 ( -0.292 -0.292 0.000) 0.412 2.264 ( 0.537 0.537 0.000) 0.759 3.745 ( 1.782 1.782 0.000) 2.521 3.747 ( 2.124 2.124 0.000) 3.004 3.808 ( 3.837 3.837 0.000) 5.427 4.053 ( -7.956 -7.956 0.000) 11.251 4.371 ( -1.456 -1.456 0.000) 2.059 4.392 ( -1.629 -1.629 0.000) 2.304 5.170 ( 1.073 1.073 0.000) 1.517 5.286 ( 1.989 1.989 0.000) 2.813 5.532 ( 0.775 0.775 0.000) 1.096 5.557 ( 1.332 1.332 0.000) 1.884 5.569 ( 1.303 1.303 0.000) 1.843 5.871 ( -2.835 -2.835 0.000) 4.010 5.955 ( -0.796 -0.796 0.000) 1.126 6.021 ( 0.786 0.786 0.000) 1.112 7.367 ( 2.030 2.030 0.000) 2.870 8.367 ( -0.584 -0.584 0.000) 0.826 8.372 ( -0.474 -0.474 0.000) 0.670 8.404 ( -1.176 -1.176 0.000) 1.664 ======================= Grid point 21 (11/35) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 8.813 10.050 0.000) 13.366 1.336 ( 8.425 8.309 0.000) 11.833 1.812 ( -1.421 5.115 0.000) 5.308 2.072 ( 10.186 -1.710 0.000) 10.328 2.130 ( -2.670 3.204 0.000) 4.170 2.302 ( 2.754 -1.917 0.000) 3.355 3.770 ( -0.015 -0.893 0.000) 0.893 3.792 ( 2.200 1.828 0.000) 2.861 3.882 ( 2.232 3.393 0.000) 4.061 3.906 ( -4.673 -4.784 0.000) 6.687 4.337 ( -1.749 -1.181 0.000) 2.111 4.351 ( -2.235 -1.255 0.000) 2.563 5.167 ( -0.821 4.714 0.000) 4.785 5.351 ( 3.800 -0.605 0.000) 3.848 5.548 ( 0.778 0.515 0.000) 0.933 5.580 ( 1.054 1.757 0.000) 2.049 5.598 ( 1.346 0.866 0.000) 1.601 5.815 ( -2.656 -3.328 0.000) 4.258 5.937 ( -0.911 -0.724 0.000) 1.164 6.031 ( 0.258 1.688 0.000) 1.708 7.410 ( 2.027 1.823 0.000) 2.726 8.354 ( -0.789 -0.520 0.000) 0.945 8.359 ( -0.685 -0.580 0.000) 0.898 8.385 ( -0.606 0.039 0.000) 0.607 ======================= Grid point 22 (12/35) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 3.220 8.577 0.000) 9.161 1.512 ( 9.171 5.404 0.000) 10.645 1.690 ( -8.282 1.630 0.000) 8.441 2.084 ( -1.462 4.408 0.000) 4.644 2.251 ( 4.365 -3.173 0.000) 5.396 2.367 ( 3.223 0.131 0.000) 3.225 3.722 ( -2.874 -7.656 0.000) 8.178 3.825 ( 0.903 1.657 0.000) 1.887 3.854 ( 0.019 0.778 0.000) 0.778 3.941 ( 1.575 4.623 0.000) 4.884 4.309 ( -0.828 -1.208 0.000) 1.465 4.315 ( -1.153 -0.895 0.000) 1.460 5.153 ( -0.455 5.725 0.000) 5.743 5.412 ( 1.842 -0.816 0.000) 2.014 5.560 ( 0.339 0.295 0.000) 0.449 5.596 ( 0.452 1.782 0.000) 1.838 5.617 ( 0.532 0.867 0.000) 1.017 5.773 ( -1.256 -3.735 0.000) 3.941 5.923 ( -0.430 -0.689 0.000) 0.812 6.033 ( 0.025 2.263 0.000) 2.263 7.440 ( 0.876 1.647 0.000) 1.866 8.338 ( -0.537 -0.345 0.000) 0.638 8.351 ( -0.185 -0.437 0.000) 0.475 8.378 ( -0.151 0.553 0.000) 0.573 ======================= Grid point 30 (13/35) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 8.893 8.893 0.000) 12.576 1.365 ( -2.079 -2.079 0.000) 2.941 1.993 ( 2.192 2.192 0.000) 3.100 2.037 ( 5.354 5.354 0.000) 7.572 2.190 ( 2.179 2.179 0.000) 3.082 2.285 ( 1.305 1.305 0.000) 1.845 3.674 ( -7.239 -7.239 0.000) 10.238 3.832 ( 2.036 2.036 0.000) 2.879 3.863 ( 0.664 0.664 0.000) 0.939 3.971 ( 3.891 3.891 0.000) 5.503 4.307 ( -1.756 -1.756 0.000) 2.483 4.320 ( -1.709 -1.709 0.000) 2.416 5.249 ( 2.762 2.762 0.000) 3.906 5.353 ( 1.299 1.299 0.000) 1.838 5.558 ( 0.491 0.491 0.000) 0.694 5.613 ( 1.362 1.362 0.000) 1.926 5.618 ( 1.098 1.098 0.000) 1.553 5.749 ( -3.164 -3.164 0.000) 4.475 5.921 ( -0.855 -0.855 0.000) 1.209 6.058 ( 0.980 0.980 0.000) 1.386 7.447 ( 1.792 1.792 0.000) 2.534 8.345 ( -0.621 -0.621 0.000) 0.878 8.345 ( -0.453 -0.453 0.000) 0.641 8.387 ( 0.090 0.090 0.000) 0.127 ======================= Grid point 31 (14/35) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.314 ( -1.597 -7.875 0.000) 8.036 1.486 ( 4.518 6.211 0.000) 7.680 1.936 ( -2.559 11.743 0.000) 12.018 2.162 ( 2.796 -4.758 0.000) 5.519 2.199 ( -0.401 7.363 0.000) 7.373 2.370 ( 4.406 -0.075 0.000) 4.406 3.553 ( -3.822 -8.529 0.000) 9.346 3.864 ( 0.894 2.060 0.000) 2.246 3.880 ( 0.646 1.406 0.000) 1.548 4.028 ( 1.634 3.811 0.000) 4.147 4.277 ( -0.923 -1.735 0.000) 1.965 4.292 ( -0.859 -1.341 0.000) 1.593 5.272 ( 0.161 5.861 0.000) 5.863 5.395 ( 1.835 -0.785 0.000) 1.996 5.566 ( 0.211 0.287 0.000) 0.356 5.630 ( 0.373 1.442 0.000) 1.490 5.637 ( 0.603 1.015 0.000) 1.181 5.698 ( -1.586 -3.694 0.000) 4.020 5.907 ( -0.414 -0.824 0.000) 0.922 6.070 ( 0.310 1.427 0.000) 1.460 7.474 ( 0.764 1.608 0.000) 1.780 8.333 ( -0.349 -0.122 0.000) 0.369 8.341 ( -0.101 -0.524 0.000) 0.534 8.388 ( 0.034 0.406 0.000) 0.407 ======================= Grid point 40 (15/35) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( -4.358 -4.358 0.000) 6.163 1.611 ( 4.178 4.178 0.000) 5.908 2.065 ( 0.680 0.680 0.000) 0.961 2.082 ( -0.894 -0.894 0.000) 1.264 2.348 ( 3.792 3.792 0.000) 5.363 2.372 ( 1.682 1.682 0.000) 2.378 3.415 ( -4.299 -4.299 0.000) 6.079 3.897 ( 1.011 1.011 0.000) 1.430 3.901 ( 0.627 0.627 0.000) 0.887 4.083 ( 1.452 1.452 0.000) 2.054 4.250 ( -0.798 -0.798 0.000) 1.129 4.269 ( -0.759 -0.759 0.000) 1.074 5.364 ( 2.405 2.405 0.000) 3.401 5.387 ( 0.417 0.417 0.000) 0.590 5.570 ( 0.127 0.127 0.000) 0.179 5.627 ( -1.978 -1.978 0.000) 2.798 5.654 ( 0.578 0.578 0.000) 0.817 5.656 ( 0.173 0.173 0.000) 0.245 5.894 ( -0.407 -0.407 0.000) 0.575 6.089 ( 0.482 0.482 0.000) 0.681 7.498 ( 0.681 0.681 0.000) 0.963 8.332 ( -0.097 -0.097 0.000) 0.137 8.333 ( -0.159 -0.159 0.000) 0.224 8.394 ( 0.144 0.144 0.000) 0.204 ======================= Grid point 91 (16/35) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.689 ( 10.864 10.864 10.864) 18.818 0.689 ( 10.864 10.864 10.864) 18.818 1.059 ( 16.348 16.348 16.348) 28.316 2.141 ( -2.127 -2.127 -2.127) 3.685 2.209 ( 0.080 0.080 0.080) 0.139 2.209 ( 0.080 0.080 0.080) 0.139 3.691 ( 1.517 1.517 1.517) 2.627 3.691 ( 1.517 1.517 1.517) 2.627 3.707 ( 1.871 1.871 1.871) 3.241 4.317 ( -3.957 -3.957 -3.957) 6.853 4.317 ( -3.957 -3.957 -3.957) 6.853 4.484 ( 1.279 1.279 1.279) 2.215 5.191 ( 0.711 0.711 0.711) 1.232 5.191 ( 0.711 0.711 0.711) 1.232 5.513 ( 0.619 0.619 0.619) 1.072 5.524 ( 0.862 0.862 0.862) 1.493 5.524 ( 0.862 0.862 0.862) 1.493 5.941 ( -1.907 -1.907 -1.907) 3.303 5.993 ( 0.110 0.110 0.110) 0.191 5.993 ( 0.110 0.110 0.110) 0.191 7.312 ( 1.245 1.245 1.245) 2.156 8.385 ( -0.314 -0.314 -0.314) 0.544 8.385 ( -0.314 -0.314 -0.314) 0.544 8.446 ( -1.178 -1.178 -1.178) 2.041 ======================= Grid point 92 (17/35) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 9.688 9.411 9.411) 16.461 0.953 ( 11.973 10.073 10.073) 18.609 1.474 ( 22.229 7.066 7.066) 24.372 2.080 ( -3.897 -2.439 -2.439) 5.204 2.162 ( -2.514 1.231 1.231) 3.058 2.261 ( 3.013 -1.442 -1.442) 3.638 3.726 ( 2.014 1.457 1.457) 2.881 3.734 ( 2.696 1.664 1.664) 3.579 3.760 ( 3.192 1.864 1.864) 4.140 4.164 ( -8.447 -3.672 -3.672) 9.915 4.284 ( -2.086 -5.407 -5.407) 7.926 4.487 ( -0.780 3.027 3.027) 4.351 5.152 ( -2.166 2.276 2.276) 3.880 5.270 ( 4.537 -0.571 -0.571) 4.609 5.529 ( 0.938 0.685 0.685) 1.348 5.537 ( 0.831 0.995 0.995) 1.635 5.556 ( 1.788 0.451 0.451) 1.898 5.896 ( -2.440 -2.237 -2.237) 3.995 5.979 ( -0.856 0.419 0.419) 1.042 6.001 ( 0.161 0.426 0.426) 0.623 7.347 ( 2.128 1.193 1.193) 2.716 8.375 ( -0.646 -0.207 -0.207) 0.709 8.378 ( -0.417 -0.133 -0.133) 0.457 8.416 ( -1.751 -0.871 -0.871) 2.141 ======================= Grid point 93 (18/35) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 8.765 7.130 7.130) 13.360 1.174 ( 10.039 10.416 10.416) 17.826 1.823 ( 9.280 -0.345 -0.345) 9.293 1.993 ( -4.569 -2.949 -2.949) 6.187 2.159 ( 4.746 3.321 3.321) 6.677 2.320 ( 2.641 -2.056 -2.056) 3.928 3.765 ( 1.752 0.856 0.856) 2.129 3.791 ( 2.807 1.834 1.834) 3.822 3.824 ( 2.968 1.962 1.962) 4.063 3.995 ( -7.975 -3.751 -3.751) 9.579 4.239 ( -2.241 -5.444 -5.444) 8.018 4.461 ( -1.602 4.103 4.103) 6.020 5.111 ( -1.783 2.647 2.647) 4.146 5.359 ( 4.148 -0.521 -0.521) 4.213 5.549 ( 1.017 0.653 0.653) 1.374 5.555 ( 0.906 0.874 0.874) 1.533 5.589 ( 1.381 0.381 0.381) 1.482 5.847 ( -2.337 -2.557 -2.557) 4.305 5.961 ( -0.923 0.451 0.451) 1.122 6.000 ( -0.253 1.037 1.037) 1.487 7.391 ( 2.144 1.096 1.096) 2.646 8.360 ( -0.844 -0.246 -0.246) 0.913 8.370 ( -0.360 0.094 0.094) 0.384 8.382 ( -1.460 -0.304 -0.304) 1.522 ======================= Grid point 94 (19/35) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.184 ( 3.885 6.347 6.347) 9.780 1.330 ( 4.734 11.440 11.440) 16.857 1.858 ( -1.402 -4.115 -4.115) 5.986 1.917 ( -2.392 -3.545 -3.545) 5.555 2.312 ( 6.078 3.570 3.570) 7.901 2.358 ( 1.044 -2.445 -2.445) 3.612 3.784 ( -0.034 -1.043 -1.043) 1.475 3.835 ( 1.299 1.961 1.961) 3.063 3.857 ( -0.650 -0.646 -0.646) 1.122 3.889 ( -1.056 0.580 0.580) 1.337 4.204 ( -1.066 -5.477 -5.477) 7.819 4.434 ( -0.860 4.619 4.619) 6.589 5.086 ( -0.693 2.846 2.846) 4.084 5.422 ( 1.797 -0.375 -0.375) 1.874 5.565 ( 0.461 0.607 0.607) 0.975 5.569 ( 0.404 0.761 0.761) 1.149 5.608 ( 0.516 0.374 0.374) 0.739 5.811 ( -1.093 -2.797 -2.797) 4.104 5.946 ( -0.423 0.482 0.482) 0.802 5.995 ( -0.182 1.423 1.423) 2.021 7.424 ( 0.934 1.003 1.003) 1.699 8.343 ( -0.618 -0.230 -0.230) 0.698 8.364 ( -0.141 0.243 0.243) 0.372 8.365 ( -0.363 0.067 0.067) 0.375 ======================= Grid point 101 (20/35) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 9.170 9.170 9.457) 16.050 1.178 ( 10.508 10.508 2.440) 15.059 1.691 ( 13.472 13.472 6.930) 20.273 2.013 ( -4.039 -4.039 -2.705) 6.320 2.176 ( -0.403 -0.403 0.877) 1.045 2.243 ( 0.550 0.550 -2.002) 2.148 3.763 ( 1.709 1.709 1.728) 2.971 3.770 ( 2.235 2.235 2.105) 3.798 3.818 ( 3.648 3.648 1.032) 5.262 4.043 ( -7.744 -7.744 -1.003) 10.998 4.204 ( -3.019 -3.019 -9.452) 10.371 4.522 ( 0.552 0.552 5.727) 5.780 5.193 ( 0.741 0.741 2.224) 2.459 5.277 ( 2.193 2.193 -0.843) 3.214 5.543 ( 0.797 0.797 1.008) 1.513 5.562 ( 1.220 1.220 0.587) 1.823 5.573 ( 1.278 1.278 0.344) 1.840 5.845 ( -2.780 -2.780 -2.183) 4.497 5.974 ( -0.692 -0.692 1.505) 1.796 6.016 ( 0.790 0.790 -0.454) 1.205 7.379 ( 2.010 2.010 1.173) 3.076 8.368 ( -0.468 -0.468 0.116) 0.672 8.373 ( -0.356 -0.356 0.019) 0.504 8.396 ( -1.027 -1.027 -0.709) 1.616 ======================= Grid point 102 (21/35) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 7.672 9.166 6.450) 13.582 1.368 ( 9.035 5.672 2.993) 11.080 1.847 ( -2.495 4.148 3.520) 5.985 1.973 ( 1.108 0.931 -5.999) 6.171 2.199 ( 5.229 0.550 3.465) 6.297 2.279 ( 2.746 -1.211 -2.138) 3.685 3.773 ( -1.684 -1.821 0.065) 2.481 3.820 ( 2.354 1.402 2.454) 3.678 3.885 ( 0.751 2.383 0.173) 2.504 3.910 ( -1.886 -1.839 0.679) 2.720 4.150 ( -2.422 -3.582 -9.666) 10.589 4.517 ( -0.808 1.511 7.618) 7.808 5.183 ( -0.995 4.243 1.621) 4.649 5.348 ( 3.978 -0.521 -0.356) 4.028 5.559 ( 0.786 0.522 1.081) 1.434 5.583 ( 0.949 1.690 0.327) 1.966 5.601 ( 1.336 0.827 0.330) 1.606 5.790 ( -2.662 -3.117 -2.197) 4.651 5.958 ( -0.861 -0.579 1.656) 1.954 6.028 ( 0.359 1.490 -0.278) 1.558 7.421 ( 1.987 1.824 1.109) 2.917 8.355 ( -0.867 -0.262 0.102) 0.912 8.364 ( -0.454 -0.623 0.399) 0.868 8.381 ( -0.411 0.189 -0.350) 0.572 ======================= Grid point 103 (22/35) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 3.306 7.651 5.755) 10.129 1.540 ( 7.658 0.992 2.248) 8.042 1.734 ( -6.510 2.531 4.465) 8.290 1.955 ( -1.529 4.047 -9.316) 10.272 2.283 ( 1.385 -3.703 -0.336) 3.967 2.377 ( 4.959 1.957 1.914) 5.664 3.700 ( -3.203 -7.175 -2.178) 8.153 3.850 ( 0.638 1.417 2.236) 2.723 3.878 ( 0.628 1.695 2.139) 2.800 3.949 ( 1.525 4.104 0.776) 4.446 4.112 ( -1.144 -3.685 -9.511) 10.264 4.500 ( -0.582 2.027 8.599) 8.853 5.167 ( -0.482 5.094 1.487) 5.328 5.411 ( 1.915 -0.698 -0.153) 2.044 5.571 ( 0.333 0.292 1.101) 1.187 5.598 ( 0.404 1.734 0.157) 1.787 5.621 ( 0.530 0.826 0.326) 1.035 5.748 ( -1.286 -3.438 -2.267) 4.314 5.944 ( -0.404 -0.535 1.730) 1.855 6.032 ( 0.071 1.975 -0.100) 1.979 7.451 ( 0.853 1.662 1.038) 2.137 8.340 ( -0.478 -0.089 0.185) 0.520 8.358 ( -0.161 -0.434 0.568) 0.733 8.377 ( -0.091 0.634 -0.109) 0.650 ======================= Grid point 111 (23/35) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -2.059 -2.059 1.293) 3.185 1.401 ( 8.473 8.473 5.157) 13.046 1.913 ( 0.281 0.281 -6.859) 6.870 2.032 ( 2.546 2.546 0.265) 3.610 2.219 ( 3.159 3.159 1.943) 4.871 2.292 ( 2.950 2.950 0.555) 4.208 3.661 ( -7.422 -7.422 -1.252) 10.571 3.857 ( 2.031 2.031 2.071) 3.541 3.890 ( 1.027 1.027 2.594) 2.973 3.970 ( 3.333 3.333 -0.556) 4.747 4.092 ( -2.198 -2.198 -9.948) 10.422 4.527 ( -0.180 -0.180 10.061) 10.064 5.258 ( 2.476 2.476 0.904) 3.616 5.351 ( 1.437 1.437 -0.203) 2.042 5.570 ( 0.494 0.494 1.111) 1.313 5.615 ( 1.303 1.303 0.217) 1.856 5.620 ( 1.057 1.057 0.229) 1.512 5.727 ( -3.059 -3.059 -1.988) 4.762 5.943 ( -0.800 -0.800 1.937) 2.243 6.053 ( 0.978 0.978 -0.448) 1.454 7.458 ( 1.770 1.770 1.082) 2.727 8.349 ( -0.499 -0.499 0.394) 0.808 8.351 ( -0.354 -0.354 0.545) 0.740 8.386 ( 0.191 0.191 -0.104) 0.290 ======================= Grid point 112 (24/35) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( -1.568 -8.860 1.520) 9.125 1.545 ( 4.696 7.386 4.626) 9.900 1.887 ( -1.796 5.808 -5.663) 8.308 2.035 ( -0.535 1.128 -5.560) 5.699 2.261 ( 0.708 4.177 1.655) 4.548 2.401 ( 4.777 0.580 2.520) 5.432 3.538 ( -3.844 -8.332 -1.396) 9.282 3.888 ( 0.890 2.112 1.934) 2.999 3.911 ( 0.729 1.522 2.700) 3.184 4.010 ( 0.552 0.493 -5.451) 5.501 4.069 ( -0.141 0.467 -5.164) 5.187 4.520 ( -0.344 0.180 11.312) 11.319 5.277 ( 0.089 5.566 0.520) 5.591 5.396 ( 1.910 -0.710 0.034) 2.038 5.577 ( 0.204 0.293 1.116) 1.171 5.631 ( 0.296 1.348 0.059) 1.382 5.639 ( 0.581 0.898 0.178) 1.084 5.678 ( -1.526 -3.411 -1.862) 4.175 5.930 ( -0.388 -0.773 2.043) 2.218 6.066 ( 0.323 1.377 -0.418) 1.475 7.485 ( 0.748 1.598 1.036) 2.046 8.339 ( -0.301 0.055 0.578) 0.654 8.348 ( -0.053 -0.459 0.688) 0.829 8.388 ( 0.070 0.469 0.024) 0.475 ======================= Grid point 121 (25/35) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( -4.390 -4.390 1.193) 6.322 1.690 ( 5.403 5.403 6.347) 9.934 1.946 ( 0.487 0.487 -10.224) 10.247 1.987 ( -2.748 -2.748 -7.007) 8.013 2.391 ( 3.668 3.668 2.881) 5.933 2.412 ( 1.811 1.811 2.765) 3.769 3.402 ( -4.261 -4.261 -1.197) 6.144 3.925 ( 1.275 1.275 1.400) 2.282 3.934 ( 0.679 0.679 3.087) 3.233 3.987 ( -1.228 -1.228 -10.940) 11.077 4.102 ( 1.258 1.258 -0.024) 1.779 4.517 ( -0.202 -0.202 12.663) 12.666 5.367 ( 2.366 2.366 0.189) 3.351 5.389 ( 0.463 0.463 0.136) 0.668 5.582 ( 0.127 0.127 1.130) 1.144 5.609 ( -2.203 -2.203 -1.747) 3.572 5.655 ( 0.562 0.562 0.077) 0.799 5.656 ( 0.370 0.370 0.025) 0.523 5.917 ( -0.384 -0.384 2.155) 2.222 6.085 ( 0.480 0.480 -0.457) 0.818 7.509 ( 0.670 0.670 1.007) 1.383 8.340 ( -0.036 -0.036 0.794) 0.796 8.341 ( -0.120 -0.120 0.817) 0.835 8.395 ( 0.168 0.168 0.108) 0.260 ======================= Grid point 182 (26/35) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 7.207 7.207 7.207) 12.483 1.247 ( 7.207 7.207 7.207) 12.483 1.879 ( 10.688 10.688 10.688) 18.511 1.938 ( -4.670 -4.670 -4.670) 8.089 2.197 ( -0.298 -0.298 -0.298) 0.516 2.197 ( -0.298 -0.298 -0.298) 0.516 3.807 ( 1.547 1.547 1.547) 2.679 3.807 ( 1.547 1.547 1.547) 2.679 3.856 ( 2.996 2.996 2.996) 5.189 4.017 ( -4.991 -4.991 -4.991) 8.644 4.017 ( -4.991 -4.991 -4.991) 8.644 4.607 ( 2.883 2.883 2.883) 4.993 5.255 ( 1.336 1.336 1.336) 2.313 5.255 ( 1.336 1.336 1.336) 2.313 5.564 ( 1.029 1.029 1.029) 1.782 5.583 ( 1.014 1.014 1.014) 1.756 5.583 ( 1.014 1.014 1.014) 1.756 5.794 ( -2.803 -2.803 -2.803) 4.854 6.004 ( 0.272 0.272 0.272) 0.472 6.004 ( 0.272 0.272 0.272) 0.472 7.411 ( 1.937 1.937 1.937) 3.355 8.371 ( -0.054 -0.054 -0.054) 0.094 8.371 ( -0.054 -0.054 -0.054) 0.094 8.380 ( -0.784 -0.784 -0.784) 1.358 ======================= Grid point 183 (27/35) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( 5.461 6.304 6.304) 10.455 1.426 ( 7.906 1.777 1.777) 8.296 1.833 ( -5.660 -4.918 -4.918) 8.967 1.995 ( -0.994 8.221 8.221) 11.669 2.222 ( 1.118 -2.052 -2.052) 3.109 2.257 ( 8.802 1.493 1.493) 9.052 3.749 ( -6.484 -3.306 -3.306) 7.994 3.851 ( 1.660 -1.365 -1.365) 2.546 3.901 ( 0.153 2.394 2.394) 3.389 3.940 ( 2.179 2.092 2.092) 3.674 3.995 ( -0.688 -4.032 -4.032) 5.743 4.641 ( 0.704 4.751 4.751) 6.756 5.231 ( -1.138 3.030 3.030) 4.433 5.339 ( 4.154 -0.411 -0.411) 4.194 5.584 ( 0.884 1.043 1.043) 1.720 5.596 ( 0.645 1.101 1.101) 1.685 5.611 ( 1.329 0.678 0.678) 1.638 5.738 ( -2.753 -2.889 -2.889) 4.927 5.987 ( -0.835 0.845 0.845) 1.458 6.025 ( 0.775 0.253 0.253) 0.854 7.451 ( 1.868 1.799 1.799) 3.156 8.358 ( -0.794 0.175 0.175) 0.831 8.371 ( -0.230 -0.116 -0.116) 0.282 8.375 ( 0.168 0.161 0.161) 0.283 ======================= Grid point 184 (28/35) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 3.690 5.100 5.100) 8.102 1.551 ( 3.962 -2.919 -2.919) 5.722 1.731 ( -3.772 -5.281 -5.281) 8.367 1.937 ( -2.710 9.523 9.523) 13.737 2.238 ( 0.461 -2.733 -2.733) 3.893 2.421 ( 5.246 1.808 1.808) 5.836 3.631 ( -3.798 -5.021 -5.021) 8.053 3.869 ( 0.308 -4.737 -4.737) 6.706 3.907 ( 0.330 3.003 3.003) 4.260 3.986 ( 1.429 2.810 2.810) 4.223 3.991 ( 0.080 -0.473 -0.473) 0.673 4.645 ( -0.042 5.771 5.771) 8.162 5.214 ( -0.470 3.252 3.252) 4.624 5.405 ( 2.042 -0.423 -0.423) 2.128 5.597 ( 0.373 0.967 0.967) 1.417 5.605 ( 0.237 0.981 0.981) 1.408 5.631 ( 0.540 0.688 0.688) 1.113 5.693 ( -1.388 -3.047 -3.047) 4.526 5.974 ( -0.376 0.884 0.884) 1.305 6.035 ( 0.234 0.601 0.601) 0.882 7.479 ( 0.788 1.668 1.668) 2.487 8.346 ( -0.342 0.424 0.424) 0.690 8.368 ( -0.093 0.176 0.176) 0.265 8.377 ( 0.068 0.379 0.379) 0.540 ======================= Grid point 192 (29/35) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -1.980 -1.980 1.844) 3.352 1.473 ( 5.559 5.559 0.849) 7.908 1.755 ( -3.011 -3.011 -8.463) 9.474 2.096 ( -0.767 -0.767 6.852) 6.937 2.249 ( 3.979 3.979 0.961) 5.708 2.302 ( 5.397 5.397 0.386) 7.643 3.629 ( -7.683 -7.683 -1.892) 11.029 3.800 ( -2.243 -2.243 -9.890) 10.386 3.957 ( 1.691 1.691 3.805) 4.494 3.959 ( 1.649 1.649 3.072) 3.858 4.016 ( 3.081 3.081 0.425) 4.378 4.706 ( 1.961 1.961 7.689) 8.174 5.286 ( 1.569 1.569 1.908) 2.927 5.345 ( 1.744 1.744 -0.447) 2.506 5.598 ( 0.567 0.567 1.623) 1.811 5.622 ( 1.120 1.120 0.526) 1.668 5.627 ( 0.956 0.956 0.455) 1.426 5.679 ( -2.933 -2.933 -2.755) 4.979 5.986 ( -0.535 -0.535 2.206) 2.332 6.041 ( 0.978 0.978 -0.763) 1.580 7.487 ( 1.693 1.693 1.713) 2.944 8.359 ( -0.147 -0.147 0.545) 0.584 8.365 ( -0.105 -0.105 0.839) 0.853 8.383 ( 0.410 0.410 -0.112) 0.591 ======================= Grid point 193 (30/35) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( -1.501 -9.787 2.043) 10.110 1.576 ( 4.028 5.040 -3.345) 7.267 1.700 ( -2.480 0.465 -11.020) 11.305 2.062 ( -1.275 -0.543 8.011) 8.130 2.274 ( 0.277 8.475 0.101) 8.480 2.444 ( 4.992 0.594 1.592) 5.273 3.500 ( -4.016 -7.539 -2.356) 8.861 3.770 ( -0.756 -3.813 -11.278) 11.929 3.969 ( 0.378 2.894 3.865) 4.843 3.998 ( 1.123 0.887 4.202) 4.439 4.064 ( 1.372 3.597 0.959) 3.968 4.727 ( 0.401 2.619 9.333) 9.701 5.293 ( -0.109 4.440 1.149) 4.588 5.395 ( 2.050 -0.520 -0.156) 2.121 5.606 ( 0.155 0.294 1.625) 1.659 5.624 ( -1.289 -2.213 -1.884) 3.180 5.639 ( 0.111 0.458 -0.303) 0.561 5.647 ( 0.430 0.648 0.230) 0.811 5.976 ( -0.319 -0.380 2.348) 2.400 6.055 ( 0.383 1.152 -0.634) 1.370 7.512 ( 0.701 1.549 1.617) 2.347 8.355 ( -0.151 0.442 0.922) 1.034 8.366 ( 0.038 -0.194 0.980) 1.000 8.389 ( 0.160 0.592 0.074) 0.618 ======================= Grid point 202 (31/35) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -4.472 -4.472 1.821) 6.581 1.665 ( 3.383 3.383 -10.194) 11.261 1.705 ( -0.388 -0.388 -13.217) 13.229 2.015 ( -2.097 -2.097 10.955) 11.350 2.436 ( 3.691 3.691 1.548) 5.444 2.456 ( 1.933 1.933 1.541) 3.138 3.371 ( -4.188 -4.188 -1.811) 6.193 3.722 ( -1.159 -1.159 -12.648) 12.753 4.012 ( 0.798 0.798 4.408) 4.550 4.012 ( 0.798 0.798 4.409) 4.552 4.115 ( 1.410 1.410 0.983) 2.223 4.757 ( 0.618 0.618 11.302) 11.336 5.370 ( 2.170 2.170 0.141) 3.073 5.391 ( 0.565 0.565 -0.005) 0.799 5.564 ( -2.386 -2.386 -2.685) 4.313 5.612 ( 0.141 0.141 1.763) 1.774 5.658 ( 0.520 0.520 0.261) 0.780 5.659 ( 0.424 0.424 0.247) 0.649 5.968 ( -0.284 -0.284 2.689) 2.719 6.072 ( 0.475 0.475 -0.769) 1.021 7.535 ( 0.635 0.635 1.546) 1.787 8.361 ( 0.121 0.121 1.215) 1.227 8.363 ( -0.024 -0.024 1.254) 1.254 8.398 ( 0.227 0.227 0.173) 0.365 ======================= Grid point 273 (32/35) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -1.087 -1.087 -1.087) 1.882 1.442 ( -1.087 -1.087 -1.087) 1.882 1.601 ( -6.233 -6.233 -6.233) 10.796 2.260 ( 2.940 2.940 2.940) 5.092 2.260 ( 2.940 2.940 2.940) 5.092 2.326 ( 4.595 4.595 4.595) 7.958 3.592 ( -5.764 -5.764 -5.764) 9.984 3.592 ( -5.764 -5.764 -5.764) 9.984 4.030 ( 2.550 2.550 2.550) 4.417 4.030 ( 2.550 2.550 2.550) 4.417 4.037 ( 2.724 2.724 2.724) 4.719 4.827 ( 4.361 4.361 4.361) 7.554 5.334 ( 1.174 1.174 1.174) 2.034 5.334 ( 1.174 1.174 1.174) 2.034 5.620 ( -2.990 -2.990 -2.990) 5.179 5.627 ( 0.969 0.969 0.969) 1.678 5.637 ( 0.780 0.780 0.780) 1.351 5.637 ( 0.780 0.780 0.780) 1.351 6.025 ( 0.401 0.401 0.401) 0.694 6.025 ( 0.401 0.401 0.401) 0.694 7.521 ( 1.563 1.563 1.563) 2.708 8.369 ( 0.374 0.374 0.374) 0.648 8.382 ( 0.365 0.365 0.365) 0.632 8.382 ( 0.365 0.365 0.365) 0.632 ======================= Grid point 274 (33/35) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( -1.572 -4.000 -4.000) 5.872 1.432 ( -1.198 -4.542 -4.542) 6.534 1.532 ( -0.945 -5.959 -5.959) 8.480 2.261 ( 0.018 4.365 4.365) 6.174 2.286 ( 0.055 6.883 6.883) 9.734 2.464 ( 4.946 0.536 0.536) 5.004 3.439 ( -4.551 -4.283 -4.283) 7.576 3.568 ( -0.662 -7.847 -7.847) 11.117 4.046 ( 0.406 3.457 3.457) 4.905 4.076 ( 1.264 2.453 2.453) 3.693 4.088 ( 1.466 2.183 2.183) 3.418 4.882 ( 1.274 5.931 5.931) 8.484 5.326 ( -0.262 2.207 2.207) 3.132 5.390 ( 2.095 -0.318 -0.318) 2.143 5.567 ( -1.951 -3.203 -3.203) 4.932 5.638 ( 0.273 1.026 1.026) 1.476 5.645 ( 0.223 0.845 0.845) 1.216 5.657 ( 0.583 0.536 0.536) 0.956 6.013 ( -0.341 1.001 1.001) 1.457 6.046 ( 0.560 0.048 0.048) 0.564 7.544 ( 0.633 1.451 1.451) 2.147 8.373 ( 0.077 0.827 0.827) 1.171 8.383 ( 0.059 0.550 0.550) 0.780 8.393 ( 0.294 0.360 0.360) 0.587 ======================= Grid point 283 (34/35) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( -4.559 -4.559 1.592) 6.640 1.436 ( -0.111 -0.111 -11.054) 11.055 1.450 ( -1.589 -1.589 -11.601) 11.816 2.266 ( -0.101 -0.101 12.525) 12.526 2.455 ( 3.751 3.751 0.521) 5.330 2.475 ( 1.952 1.952 0.551) 2.816 3.336 ( -4.124 -4.124 -1.581) 6.043 3.484 ( -1.478 -1.478 -10.905) 11.103 4.096 ( 0.915 0.915 3.656) 3.878 4.096 ( 0.857 0.857 3.702) 3.896 4.135 ( 1.395 1.395 0.924) 2.178 4.959 ( 1.877 1.877 8.690) 9.087 5.373 ( 1.538 1.538 0.206) 2.185 5.388 ( 0.665 0.665 -0.220) 0.966 5.504 ( -2.582 -2.582 -3.223) 4.871 5.647 ( 0.174 0.174 1.609) 1.628 5.664 ( 0.469 0.469 0.367) 0.758 5.665 ( 0.396 0.396 0.361) 0.666 6.016 ( -0.153 -0.153 2.022) 2.034 6.056 ( 0.470 0.470 -0.768) 1.016 7.565 ( 0.580 0.580 1.359) 1.587 8.385 ( 0.306 0.306 1.067) 1.152 8.387 ( 0.084 0.084 1.104) 1.110 8.401 ( 0.294 0.294 0.161) 0.446 ======================= Grid point 364 (35/35) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.270 ( -2.707 -2.707 -2.707) 4.689 1.270 ( -2.707 -2.707 -2.707) 4.689 1.281 ( -3.477 -3.477 -3.477) 6.023 2.461 ( 2.560 2.560 2.560) 4.434 2.461 ( 2.560 2.560 2.560) 4.434 2.485 ( 1.125 1.125 1.125) 1.949 3.313 ( -2.933 -2.933 -2.933) 5.080 3.313 ( -2.933 -2.933 -2.933) 5.080 4.148 ( 1.117 1.117 1.117) 1.935 4.148 ( 1.117 1.117 1.117) 1.935 4.150 ( 0.961 0.961 0.961) 1.665 5.088 ( 3.691 3.691 3.691) 6.394 5.384 ( 0.435 0.435 0.435) 0.754 5.384 ( 0.435 0.435 0.435) 0.754 5.441 ( -2.744 -2.744 -2.744) 4.753 5.670 ( 0.397 0.397 0.397) 0.687 5.671 ( 0.307 0.307 0.307) 0.532 5.671 ( 0.307 0.307 0.307) 0.532 6.045 ( 0.201 0.201 0.201) 0.347 6.045 ( 0.201 0.201 0.201) 0.347 7.585 ( 0.536 0.536 0.536) 0.928 8.400 ( 0.427 0.427 0.427) 0.740 8.403 ( 0.248 0.248 0.248) 0.430 8.403 ( 0.248 0.248 0.248) 0.430 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/17496 10.0 1052.784 1052.784 1052.784 0.000 0.000 0.000 3/17496 20.0 318.599 318.599 318.599 -0.000 -0.000 0.000 3/17496 30.0 176.234 176.234 176.234 -0.000 -0.000 0.000 3/17496 40.0 109.548 109.548 109.548 -0.000 -0.000 0.000 3/17496 50.0 72.991 72.991 72.991 -0.000 -0.000 0.000 3/17496 60.0 52.468 52.468 52.468 -0.000 -0.000 0.000 3/17496 70.0 40.215 40.215 40.215 -0.000 -0.000 0.000 3/17496 80.0 32.368 32.368 32.368 -0.000 -0.000 0.000 3/17496 90.0 27.018 27.018 27.018 -0.000 -0.000 0.000 3/17496 100.0 23.178 23.178 23.178 -0.000 -0.000 0.000 3/17496 110.0 20.303 20.303 20.303 -0.000 -0.000 0.000 3/17496 120.0 18.075 18.075 18.075 -0.000 -0.000 0.000 3/17496 130.0 16.301 16.301 16.301 -0.000 -0.000 0.000 3/17496 140.0 14.854 14.854 14.854 -0.000 -0.000 0.000 3/17496 150.0 13.652 13.652 13.652 -0.000 -0.000 0.000 3/17496 160.0 12.637 12.637 12.637 -0.000 -0.000 0.000 3/17496 170.0 11.768 11.768 11.768 -0.000 -0.000 0.000 3/17496 180.0 11.016 11.016 11.016 -0.000 -0.000 0.000 3/17496 190.0 10.357 10.357 10.357 -0.000 -0.000 0.000 3/17496 200.0 9.776 9.776 9.776 -0.000 -0.000 0.000 3/17496 210.0 9.259 9.259 9.259 -0.000 -0.000 0.000 3/17496 220.0 8.796 8.796 8.796 -0.000 -0.000 0.000 3/17496 230.0 8.378 8.378 8.378 -0.000 -0.000 0.000 3/17496 240.0 7.999 7.999 7.999 -0.000 -0.000 0.000 3/17496 250.0 7.655 7.655 7.655 -0.000 -0.000 0.000 3/17496 260.0 7.339 7.339 7.339 -0.000 -0.000 0.000 3/17496 270.0 7.050 7.050 7.050 -0.000 -0.000 0.000 3/17496 280.0 6.783 6.783 6.783 -0.000 -0.000 0.000 3/17496 290.0 6.536 6.536 6.536 -0.000 -0.000 0.000 3/17496 300.0 6.306 6.306 6.306 -0.000 -0.000 0.000 3/17496 310.0 6.093 6.093 6.093 -0.000 -0.000 0.000 3/17496 320.0 5.894 5.894 5.894 -0.000 -0.000 0.000 3/17496 330.0 5.708 5.708 5.708 -0.000 -0.000 0.000 3/17496 340.0 5.533 5.533 5.533 -0.000 -0.000 0.000 3/17496 350.0 5.369 5.369 5.369 -0.000 -0.000 0.000 3/17496 360.0 5.215 5.215 5.215 -0.000 -0.000 0.000 3/17496 370.0 5.070 5.070 5.070 -0.000 -0.000 0.000 3/17496 380.0 4.932 4.932 4.932 -0.000 -0.000 0.000 3/17496 390.0 4.802 4.802 4.802 -0.000 -0.000 0.000 3/17496 400.0 4.679 4.679 4.679 -0.000 -0.000 0.000 3/17496 410.0 4.562 4.562 4.562 -0.000 -0.000 0.000 3/17496 420.0 4.450 4.450 4.450 -0.000 -0.000 0.000 3/17496 430.0 4.344 4.344 4.344 -0.000 -0.000 0.000 3/17496 440.0 4.244 4.244 4.244 -0.000 -0.000 0.000 3/17496 450.0 4.147 4.147 4.147 -0.000 -0.000 0.000 3/17496 460.0 4.055 4.055 4.055 -0.000 -0.000 0.000 3/17496 470.0 3.968 3.968 3.968 -0.000 -0.000 0.000 3/17496 480.0 3.883 3.883 3.883 -0.000 -0.000 0.000 3/17496 490.0 3.803 3.803 3.803 -0.000 -0.000 0.000 3/17496 500.0 3.726 3.726 3.726 -0.000 -0.000 0.000 3/17496 510.0 3.652 3.652 3.652 -0.000 -0.000 0.000 3/17496 520.0 3.580 3.580 3.580 -0.000 -0.000 0.000 3/17496 530.0 3.512 3.512 3.512 -0.000 -0.000 0.000 3/17496 540.0 3.446 3.446 3.446 -0.000 -0.000 0.000 3/17496 550.0 3.383 3.383 3.383 -0.000 -0.000 0.000 3/17496 560.0 3.321 3.321 3.321 -0.000 -0.000 0.000 3/17496 570.0 3.262 3.262 3.262 -0.000 -0.000 0.000 3/17496 580.0 3.206 3.206 3.206 -0.000 -0.000 0.000 3/17496 590.0 3.151 3.151 3.151 -0.000 -0.000 0.000 3/17496 600.0 3.098 3.098 3.098 -0.000 -0.000 0.000 3/17496 610.0 3.046 3.046 3.046 -0.000 -0.000 0.000 3/17496 620.0 2.997 2.997 2.997 -0.000 -0.000 0.000 3/17496 630.0 2.949 2.949 2.949 -0.000 -0.000 0.000 3/17496 640.0 2.902 2.902 2.902 -0.000 -0.000 0.000 3/17496 650.0 2.857 2.857 2.857 -0.000 -0.000 0.000 3/17496 660.0 2.814 2.814 2.814 -0.000 -0.000 0.000 3/17496 670.0 2.771 2.771 2.771 -0.000 -0.000 0.000 3/17496 680.0 2.730 2.730 2.730 -0.000 -0.000 0.000 3/17496 690.0 2.691 2.691 2.691 -0.000 -0.000 0.000 3/17496 700.0 2.652 2.652 2.652 -0.000 -0.000 0.000 3/17496 710.0 2.614 2.614 2.614 -0.000 -0.000 0.000 3/17496 720.0 2.578 2.578 2.578 -0.000 -0.000 0.000 3/17496 730.0 2.542 2.542 2.542 -0.000 -0.000 0.000 3/17496 740.0 2.508 2.508 2.508 -0.000 -0.000 0.000 3/17496 750.0 2.474 2.474 2.474 -0.000 -0.000 0.000 3/17496 760.0 2.441 2.441 2.441 -0.000 -0.000 0.000 3/17496 770.0 2.410 2.410 2.410 -0.000 -0.000 0.000 3/17496 780.0 2.379 2.379 2.379 -0.000 -0.000 0.000 3/17496 790.0 2.348 2.348 2.348 -0.000 -0.000 0.000 3/17496 800.0 2.319 2.319 2.319 -0.000 -0.000 0.000 3/17496 810.0 2.290 2.290 2.290 -0.000 -0.000 0.000 3/17496 820.0 2.262 2.262 2.262 -0.000 -0.000 0.000 3/17496 830.0 2.235 2.235 2.235 -0.000 -0.000 0.000 3/17496 840.0 2.208 2.208 2.208 -0.000 -0.000 0.000 3/17496 850.0 2.182 2.182 2.182 -0.000 -0.000 0.000 3/17496 860.0 2.156 2.156 2.156 -0.000 -0.000 0.000 3/17496 870.0 2.132 2.132 2.132 -0.000 -0.000 0.000 3/17496 880.0 2.107 2.107 2.107 -0.000 -0.000 0.000 3/17496 890.0 2.084 2.084 2.084 -0.000 -0.000 0.000 3/17496 900.0 2.060 2.060 2.060 -0.000 -0.000 0.000 3/17496 910.0 2.038 2.038 2.038 -0.000 -0.000 0.000 3/17496 920.0 2.015 2.015 2.015 -0.000 -0.000 0.000 3/17496 930.0 1.994 1.994 1.994 -0.000 -0.000 0.000 3/17496 940.0 1.972 1.972 1.972 -0.000 -0.000 0.000 3/17496 950.0 1.952 1.952 1.952 -0.000 -0.000 0.000 3/17496 960.0 1.931 1.931 1.931 -0.000 -0.000 0.000 3/17496 970.0 1.911 1.911 1.911 -0.000 -0.000 0.000 3/17496 980.0 1.892 1.892 1.892 -0.000 -0.000 0.000 3/17496 990.0 1.873 1.873 1.873 -0.000 -0.000 0.000 3/17496 1000.0 1.854 1.854 1.854 -0.000 -0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:59:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|